Senior Data Scientist, AI and Computational Chemistry

Posted 25 Oct 2023

Burlington, Massachusetts - United States

Req Id 262120

Work Your Magic with us!

Ready to explore, break barriers, and discover more? We know you’ve got big plans – so do we! Our colleagues across the globe love innovating with science and technology to enrich people’s lives with our solutions in Healthcare, Life Science, and Electronics. Together, we dream big and are passionate about caring for our rich mix of people, customers, patients, and planet. That's why we are always looking for curious minds that see themselves imagining the unimaginable with us.

By unlocking the power of data AI for drug discovery (AIDD) has the potential to enable personalized medicine and change patient lives. An M-Ventures funded biotech start-up is poised to seize the opportunity at the intersection between the Healthcare and Life Science Divisions of Merck, KGaA Darmstadt, Germany. Our mandate is to think big and reach across teams to leverage the full capabilities of the organization. For more than 350 years and across the world we have passionately pursued our curiosity to find novel and vibrant ways of enhancing the lives of others.  


Your Role:

The Senior Scientist in AI and Computational Chemistry will be a key role in shaping up the AI-enabled Drug Discovery (AIDD) project that aims at the total drug discovery solution from design to delivery.  You will work closely with other scientists to build the key analysis and prediction modules used in SaaS-based drug design solution employing the artificial intelligence and machine-learn (AI/ML) techniques as well as other algorithmic approaches, and work with the reaction automation team to support the link between drug-design and drug-delivery.


In this role, you will be typically involved in activities, such as:

  • Building the computational chemistry engine for drug discovery purposed based on ML/AL and other procedural algorithms
  • Curating large structure-activity-relationship (SAR) datasets and building predictive models from them
  • Keeping up with the latest development in computational chemistry and machine-driven drug discovery in publications to improve the existing products based on them
  • Applying ML/AL on the traditional computational chemistry approaches in molecular mechanics, molecular dynamics, protein folding, etc.
  • Documenting data, data curation and model building processes
  • Working closely with the product team for supporting their needs in ChemInformatics
  • Analyzing complex problems in AIDD and articulating solution ideas based on ChemInformatics and AI/ML approaches
  • Working with potential customers or business team to craft solutions for business needs
  • Providing proof-of-concepts for testing out ideas and communicating ideas with solution team
  • Following an agile development approach in building PoC and core modules


Who You Are:

To be an ideal candidate for this role, you should

  • Have an excellent working knowledge in computational chemistry, and drug-discovery process, and ChemInformatics
  • Be familiar with tools for data science, such as data analysis, data processing, statistics, AI/ML, etc., and be able to use those tools to create working PoC for demonstration purposes, which implies practical and in-depth programming skills in Python, Java, JavaScript, C++, etc.
  • Be able to build AI/ML models for SAR endpoints starting from raw data
  • Be curious and innovative with a strong desire to revolutionize the drug-discovery process
  • Be able to work with AIDD customers to extract their needs and design solutions from them
  • Be an excellent verbal and written communicator
  • Work collaboratively with others within the team and across teams
  • Preferably familiar with the agile development process


Minimum Qualifications:

  • Ph.D. in biology, chemistry or related area
  • At least 2 years of industry and domain experience
  • Or a BS + 5 years of industry or domain experience 
  • Or Masters + 3 years of industry or domain experience 


Location: Remote flexible; Burlington, MA; hybrid preferred

Travel: <10%

What we offer: We are curious minds that come from a broad range of backgrounds, perspectives, and life experiences. We celebrate all dimensions of diversity and believe that it drives excellence and innovation, strengthening our ability to lead in science and technology. We are committed to creating access and opportunities for all to develop and grow at your own pace. Join us in building a culture of inclusion and belonging that impacts millions and empowers everyone to work their magic and champion human progress!
Apply now and become a part of our diverse team!

If you would like to know more about what diversity, equity, and inclusion means to us, please visit

US Equal Employment Opportunities

The Company is an Equal Employment Opportunity employer. No employee or applicant for employment will be discriminated against on the basis of race, color, religion, age, sex, sexual orientation, national origin, ancestry, disability, military or veteran status, genetic information, gender identity, transgender status, marital status, or any other classification protected by applicable federal, state, or local law.  This policy of Equal Employment Opportunity applies to all policies and programs relating to recruitment and hiring, promotion, compensation, benefits, discipline, termination, and all other terms and conditions of employment. Any applicant or employee who believes they have been discriminated against by the Company or anyone acting on behalf of the Company must report any concerns to their Human Resources Business Partner, Legal, or Compliance immediately. The Company will not retaliate against any individual because they made a good faith report of discrimination.

We are committed to an equitable hiring process for candidates from a diverse range of backgrounds. As part of this commitment, applicants with disabilities may be entitled to reasonable accommodations. Please contact, if a reasonable accommodation is needed or if you otherwise need assistance to participate in the hiring process.

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